ethyl 3-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]propanoate

C31H39F3N8O4 — CID 145433264

IUPACethyl 3-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)NCCC1CCN(c2cc(N3CC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C31H39F3N8O4/c1-2-46-27(43)9-15-38-30(45)37-14-8-22-10-16-41(17-11-22)25-19-26(40-29(39-25)31(32,33)34)42-18-12-24(42)28(44)36-13-7-21-3-5-23(20-35)6-4-21/h3-6,19,22,24H,2,7-18H2,1H3,(H,36,44)(H2,37,38,45)/t24-/m0/s1
InChIKeyZGXJHOKSWITZAM-DEOSSOPVSA-N
MW644.70 g/mol
LogP3.16
Rot. Bonds13

About ethyl 3-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]propanoate

ethyl 3-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]propanoate (PubChem CID 145433264) has the molecular formula C31H39F3N8O4 and a molecular weight of 644.70 g/mol. Its IUPAC name is ethyl 3-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]propanoate
PubChem CID145433264
Molecular FormulaC31H39F3N8O4
Molecular Weight644.70 g/mol
Exact Mass644.30
IUPAC Nameethyl 3-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)NCCC1CCN(c2cc(N3CC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C31H39F3N8O4/c1-2-46-27(43)9-15-38-30(45)37-14-8-22-10-16-41(17-11-22)25-19-26(40-29(39-25)31(32,33)34)42-18-12-24(42)28(44)36-13-7-21-3-5-23(20-35)6-4-21/h3-6,19,22,24H,2,7-18H2,1H3,(H,36,44)(H2,37,38,45)/t24-/m0/s1
InChIKeyZGXJHOKSWITZAM-DEOSSOPVSA-N
XLogP3.16
TPSA152.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.70
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]propanoate?
The IUPAC name of ethyl 3-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]propanoate (CID 145433264) is ethyl 3-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]propanoate.
What is the SMILES notation for ethyl 3-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]propanoate?
The canonical SMILES for ethyl 3-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]propanoate is CCOC(=O)CCNC(=O)NCCC1CCN(c2cc(N3CC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1.
What is the InChIKey of ethyl 3-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]propanoate?
The InChIKey is ZGXJHOKSWITZAM-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H39F3N8O4/c1-2-46-27(43)9-15-38-30(45)37-14-8-22-10-16-41(17-11-22)25-19-26(40-29(39-25)31(32,33)34)42-18-12-24(42)28(44)36-13-7-21-3-5-23(20-35)6-4-21/h3-6,19,22,24H,2,7-18H2,1H3,(H,36,44)(H2,37,38,45)/t24-/m0/s1.
What are the key properties of ethyl 3-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]propanoate?
ethyl 3-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]propanoate has a molecular weight of 644.70 g/mol, XLogP of 3.16, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]propanoate is sourced from PubChem (CID 145433264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).